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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -94.1894132 | -94.5499324 | 0.3605192 | 0.0000000 | 94.5499324 | ||||||
cm-1 | 7955.2 | 8781.9 | -826.7 | ||||||||
eV | -2563.024 | 0.986 | -2562.038 | -2572.835 | 1.089 | -2571.746 | 9.810 | -0.102 | 9.708 | 0.000 | 2572.835 |